2-aminobenzonitrile;2-amino-5-bromobenzonitrile

C14H11BrN4 — CID 159268277

IUPAC2-aminobenzonitrile;2-amino-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1N.N#Cc1ccccc1N
InChIInChI=1S/C7H5BrN2.C7H6N2/c8-6-1-2-7(10)5(3-6)4-9;8-5-6-3-1-2-4-7(6)9/h1-3H,10H2;1-4H,9H2
InChIKeyKXJNVMBKIVHEEV-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.04
Rot. Bonds

About 2-aminobenzonitrile;2-amino-5-bromobenzonitrile

2-aminobenzonitrile;2-amino-5-bromobenzonitrile (PubChem CID 159268277) has the molecular formula C14H11BrN4 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-aminobenzonitrile;2-amino-5-bromobenzonitrile.

Molecular Properties

Compound Name2-aminobenzonitrile;2-amino-5-bromobenzonitrile
PubChem CID159268277
Molecular FormulaC14H11BrN4
Molecular Weight315.17 g/mol
Exact Mass314.02
IUPAC Name2-aminobenzonitrile;2-amino-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1N.N#Cc1ccccc1N
InChIInChI=1S/C7H5BrN2.C7H6N2/c8-6-1-2-7(10)5(3-6)4-9;8-5-6-3-1-2-4-7(6)9/h1-3H,10H2;1-4H,9H2
InChIKeyKXJNVMBKIVHEEV-UHFFFAOYSA-N
XLogP3.04
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-aminobenzonitrile;methane
CID 175308873
2-aminobenzonitrile;hydroiodide
CID 68879264
2-amino-5-bromobenzonitrile;5-bromo-2-isothiocyanatobenzonitrile
CID 160972730
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-amino-5-(4-bromo-2-chlorophenoxy)benzonitrile
CID 115499780
2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile
CID 102902840
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
2-amino-5-(2-phenylethynyl)benzonitrile
CID 54411075
2-amino-5-fluorobenzonitrile
CID 2737704
2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile
CID 114895090
2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile
CID 115499190
2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzonitrile;2-amino-5-bromobenzonitrile?
The IUPAC name of 2-aminobenzonitrile;2-amino-5-bromobenzonitrile (CID 159268277) is 2-aminobenzonitrile;2-amino-5-bromobenzonitrile.
What is the SMILES notation for 2-aminobenzonitrile;2-amino-5-bromobenzonitrile?
The canonical SMILES for 2-aminobenzonitrile;2-amino-5-bromobenzonitrile is N#Cc1cc(Br)ccc1N.N#Cc1ccccc1N.
What is the InChIKey of 2-aminobenzonitrile;2-amino-5-bromobenzonitrile?
The InChIKey is KXJNVMBKIVHEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2.C7H6N2/c8-6-1-2-7(10)5(3-6)4-9;8-5-6-3-1-2-4-7(6)9/h1-3H,10H2;1-4H,9H2.
What are the key properties of 2-aminobenzonitrile;2-amino-5-bromobenzonitrile?
2-aminobenzonitrile;2-amino-5-bromobenzonitrile has a molecular weight of 315.17 g/mol, XLogP of 3.04, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzonitrile;2-amino-5-bromobenzonitrile is sourced from PubChem (CID 159268277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).